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### Expected behavior
Should work for python3
### Actual Behavior (please include screenshot if possible)
Several incompatibility issues.
### Steps to reproduce the problem
1. Clone no…
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Hello,
I'm sorry this could be again a newby question.
Let say I have perfect information of the state values for some time steps. For example, the state value (`state_x`) that I am predicting w…
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It appears that the change in the electrostatic potential energy for Reaction Field (`CutoffPeriodic`) is vastly different depending on the cutoff length for the same set of configurations.
I know t…
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## New Use Case
Aspect | Detail
------------ | -------------
Summary | Use cases to simulate, analyze and visualize protein structures
Usecase Group | Molecular Level
Expert | Neil Bruce
Sci…
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## Use Case Update
Aspect | Detail
------------ | -------------
Summary | As python2 gets deprecated by the end of the year, the notebooks in the brain simulation platform should be running a py…
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Currently `simulate_newtonian_dynamics` and `simulate_brownian_dynamics` calls callback function with a zero-based step counter. It surprises me when sampling conformations:
1. Zero-th step is not …
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I am looking for a physics library to create some testing benchmarks for collision detection and I am currently interested in trying Newton for it. However, I can't find any page/article/faq focused o…
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From @vtlim in my group; we should add an acknowledgment/contributions spot for her when we fix these:
- [x] p.5, left column, bottom, "The rate coefficient kab..." is not a complete sentence. I th…
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Describe precisely the difference between returned frames by fit():
`run_info, trajectory, averages = nn.fit()`
Maybe making averages and trajectory optional?